2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile

C51H31N7 — CID 162119976

About 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (PubChem CID 162119976) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 162119976
• Molecular Formula: C51H31N7
• Molecular Weight: 741.86 g/mol
• Exact Mass: 741.26
• IUPAC Name: 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(C)cc(C)n5)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4C#N)c3c2)c1
• InChI: InChI=1S/C51H31N7/c1-31-22-32(2)56-51(55-31)38-27-49(57-45-16-6-4-14-40(45)42-20-18-36(25-47(42)57)34-11-8-10-33(23-34)29-52)44(30-53)50(28-38)58-46-17-7-5-15-41(46)43-21-19-37(26-48(43)58)35-12-9-13-39(24-35)54-3/h4-28H,1-2H3
• InChIKey: RIWLZEOVZALOIS-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 87.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.86
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile (CID 162119976) is 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5nc(C)cc(C)n5)cc(-n5c6ccccc6c6ccc(-c7cccc(C#N)c7)cc65)c4C#N)c3c2)c1.

What is the InChIKey of 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

The InChIKey is RIWLZEOVZALOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-31-22-32(2)56-51(55-31)38-27-49(57-45-16-6-4-14-40(45)42-20-18-36(25-47(42)57)34-11-8-10-33(23-34)29-52)44(30-53)50(28-38)58-46-17-7-5-15-41(46)43-21-19-37(26-48(43)58)35-12-9-13-39(24-35)54-3/h4-28H,1-2H3.

What are the key properties of 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile?

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile has a molecular weight of 741.86 g/mol, XLogP of 12.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 162119976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).